2-tert-butylsulfanylspiro[3.3]heptane-2-carbonitrile

C12H19NS — CID 65133574

IUPAC2-tert-butylsulfanylspiro[3.3]heptane-2-carbonitrile
SMILESCC(C)(C)SC1(C#N)CC2(CCC2)C1
InChIInChI=1S/C12H19NS/c1-10(2,3)14-12(9-13)7-11(8-12)5-4-6-11/h4-8H2,1-3H3
InChIKeyNFWWBEKRWFWEOC-UHFFFAOYSA-N
MW209.36 g/mol
LogP3.74
Rot. Bonds1

About 2-tert-butylsulfanylspiro[3.3]heptane-2-carbonitrile

2-tert-butylsulfanylspiro[3.3]heptane-2-carbonitrile (PubChem CID 65133574) has the molecular formula C12H19NS and a molecular weight of 209.36 g/mol. Its IUPAC name is 2-tert-butylsulfanylspiro[3.3]heptane-2-carbonitrile.

Molecular Properties

Compound Name2-tert-butylsulfanylspiro[3.3]heptane-2-carbonitrile
PubChem CID65133574
Molecular FormulaC12H19NS
Molecular Weight209.36 g/mol
Exact Mass209.12
IUPAC Name2-tert-butylsulfanylspiro[3.3]heptane-2-carbonitrile
SMILESCC(C)(C)SC1(C#N)CC2(CCC2)C1
InChIInChI=1S/C12H19NS/c1-10(2,3)14-12(9-13)7-11(8-12)5-4-6-11/h4-8H2,1-3H3
InChIKeyNFWWBEKRWFWEOC-UHFFFAOYSA-N
XLogP3.74
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.36
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfanylspiro[3.3]heptane-2-carbonitrile?
The IUPAC name of 2-tert-butylsulfanylspiro[3.3]heptane-2-carbonitrile (CID 65133574) is 2-tert-butylsulfanylspiro[3.3]heptane-2-carbonitrile.
What is the SMILES notation for 2-tert-butylsulfanylspiro[3.3]heptane-2-carbonitrile?
The canonical SMILES for 2-tert-butylsulfanylspiro[3.3]heptane-2-carbonitrile is CC(C)(C)SC1(C#N)CC2(CCC2)C1.
What is the InChIKey of 2-tert-butylsulfanylspiro[3.3]heptane-2-carbonitrile?
The InChIKey is NFWWBEKRWFWEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NS/c1-10(2,3)14-12(9-13)7-11(8-12)5-4-6-11/h4-8H2,1-3H3.
What are the key properties of 2-tert-butylsulfanylspiro[3.3]heptane-2-carbonitrile?
2-tert-butylsulfanylspiro[3.3]heptane-2-carbonitrile has a molecular weight of 209.36 g/mol, XLogP of 3.74, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfanylspiro[3.3]heptane-2-carbonitrile is sourced from PubChem (CID 65133574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).